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#include <diis_general.h>
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int | Initialize (int noOfIters) |
int | GetNoOfIters () |
Protected Member Functions | |
DIISManager () | |
virtual | ~DIISManager () |
ergo_real | DoScalarProductOfErrorMatrices (const normalMatrix &E1, const normalMatrix &E2) |
int | RemoveOldestIteration () |
Protected Attributes | |
symmMatrix ** | F_list [2] |
normalMatrix ** | E_list [2] |
int | MaxNoOfIters |
int | MatrixDimension |
int | IterCount |
ergo_real * | B |
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References B, E_list, F_list, IterCount, and MaxNoOfIters.
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int DIISManager::GetNoOfIters | ( | ) |
References IterCount.
Referenced by SCF_general::do_SCF_iterations().
int DIISManager::Initialize | ( | int | noOfIters | ) |
References B, do_output(), E_list, F_list, LOG_AREA_SCF, LOG_CAT_ERROR, and MaxNoOfIters.
Referenced by SCF_general::do_SCF_iterations().
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Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManagerRestricted::ClearList(), DIISManagerUnrestricted::ClearList(), DIISManager(), DIISManagerUnrestricted::GetCombinedFockMatrices(), DIISManagerRestricted::GetCombinedFockMatrix(), Initialize(), and ~DIISManager().
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Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManagerRestricted::ClearList(), DIISManagerUnrestricted::ClearList(), DIISManager(), DIISManagerUnrestricted::GetCombinedFockMatrices(), DIISManagerRestricted::GetCombinedFockMatrix(), GetNoOfIters(), and RemoveOldestIteration().
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